2-(1,3-benzothiazol-2-yl)ethanamine

C9H10N2S — CID 4962595

IUPAC2-(1,3-benzothiazol-2-yl)ethanamine
SMILESNCCc1nc2ccccc2s1
InChIInChI=1S/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
InChIKeyHLTRQIYNHRBUNW-UHFFFAOYSA-N
MW178.26 g/mol
LogP1.80
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)ethanamine

2-(1,3-benzothiazol-2-yl)ethanamine (PubChem CID 4962595) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)ethanamine
PubChem CID4962595
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name2-(1,3-benzothiazol-2-yl)ethanamine
SMILESNCCc1nc2ccccc2s1
InChIInChI=1S/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2
InChIKeyHLTRQIYNHRBUNW-UHFFFAOYSA-N
XLogP1.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)ethanamine (CID 4962595) is 2-(1,3-benzothiazol-2-yl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)ethanamine is NCCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)ethanamine?
The InChIKey is HLTRQIYNHRBUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)ethanamine?
2-(1,3-benzothiazol-2-yl)ethanamine has a molecular weight of 178.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)ethanamine is sourced from PubChem (CID 4962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).